X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=53a22fdd0d0d3e2e3eb09caa451ea63383c89173;hb=877139ec35cf357c96fdb314f690fd6075554c47;hp=cbfc17302fb04806d21d4b68085b27bb9309a79c;hpb=792f14f95b47989f7f12df0ea70b54619be016ee;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index cbfc173..53a22fd 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -10,7 +10,7 @@
 
 #include "math/math.h"
 #include "random/random.h"
-//#include "visual/visual.h"
+#include "list/list.h"
 
 /* datatypes */
 
@@ -18,11 +18,20 @@ typedef struct s_atom {
 	t_3dvec r;	/* positions */
 	t_3dvec v;	/* velocities */
 	t_3dvec f;	/* forces */
+	t_3dvec dr;	/* delta r for verlet list updates */
 	int element;	/* number of element in pse */
 	double mass;	/* atom mass */
-	//t_list vicinity	/* verlet neighbour list */
+	t_list verlet;	/* verlet neighbour list */
 } t_atom;
 
+typedef struct s_linkcell {
+	int nx,ny,nz;
+	double x,y,z;
+	t_list *subcell;
+} t_linkcell;
+
+#include "visual/visual.h"
+
 typedef struct s_moldyn {
 	/* atoms, amount, dimensions */
 	int count;
@@ -32,8 +41,14 @@ typedef struct s_moldyn {
 	double (*potential)(struct s_moldyn *moldyn);
 	int (*force)(struct s_moldyn *moldyn);
 	void *pot_params;
+	/* cut off radius, verlet list & co */
 	double cutoff;
 	double cutoff_square;
+	double r_verlet;
+	double dr_max1;
+	double dr_max2;
+	/* linked list / cell method */
+	t_linkcell lc;
 	/* temperature */
 	double t;
 	/* integration of newtons equations */
@@ -55,6 +70,7 @@ typedef struct s_moldyn {
 	char dfb[64];
 	int dfd;
 	unsigned int vwrite;
+	char vfb[64];
 	void *visual;
 	/* moldyn general status */
 	unsigned char status;
@@ -68,7 +84,7 @@ typedef struct s_ho_params {
 typedef struct s_lj_params {
 	double sigma6;
 	double sigma12;
-	double epsilon;
+	double epsilon4;
 } t_lj_params;
 
 /*
@@ -112,7 +128,8 @@ typedef struct s_lj_params {
 
 int moldyn_usage(char **argv);
 int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
-int moldyn_log_init(t_moldyn *moldyn);
+int moldyn_log_init(t_moldyn *moldyn,void *v);
+int moldyn_shutdown(t_moldyn *moldyn);
 
 int create_lattice(unsigned char type,int element,double mass,double lc,
                    int a,int b,int c,t_atom **atom);
@@ -126,6 +143,13 @@ t_3dvec get_total_p(t_atom *atom,int count);
 
 double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
 
+int verlet_list_init(t_moldyn *moldyn);
+int link_cell_init(t_moldyn *moldyn);
+int verlet_list_update(t_moldyn *moldyn);
+int link_cell_update(t_moldyn *moldyn);
+int verlet_list_shutdown(t_moldyn *moldyn);
+int link_cell_shutdown(t_moldyn *moldyn);
+
 int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);